1-[5-hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanone
Basic information
- CAS
5799-88-2- Standard SMILES
O=C(Cc1ccccc1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F- InChIKey
LIXCGTOGASQPEM-UHFFFAOYSA-N- Molecular formula
- C17H14F3N3O2
- Average molar mass
- 349.31 g/mol
- Monoisotopic mass
- 349.10381118
Names & identifiers
- Preferred name
- 1-[5-hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanone
- IUPAC
- 1-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
Names & synonyms
5799-88-21-[5-hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethanone1-(5-hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanoneCBMicro_049293MLS000677265CHEMBL1569418DTXSID30386703HMS2769C19STK000345AKOS000596117AKOS0220868881-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
Show more names
SMR000286077BIM-0049312.P0011-(phenylacetyl)-3-(4-pyridinyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol1-[5-Hydroxy-3-(pyridin-4-yl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenylethan-1-one
Database identifiers
- CAS
5799-88-2- PubChem CID
- 2869415
- DTXSID
DTXSID30386703- ChEMBL
CHEMBL1569418
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 65.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 526
Experimental & physicochemical properties
Solubility4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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